propan-2-yl 3-acetamidopropane-1-sulfonate

• ChemBase ID: 171856
• Molecular Formular: C8H17NO4S
• Molecular Mass: 223.28988
• Monoisotopic Mass: 223.08782903
• SMILES: C(CCS(=O)(=O)OC(C)C)NC(=O)C
• Canonical SMILES: CC(=O)NCCCS(=O)(=O)OC(C)C
• InChI: InChI=1S/C8H17NO4S/c1-7(2)13-14(11,12)6-4-5-9-8(3)10/h7H,4-6H2,1-3H3,(H,9,10)
• InChIKey: PDCGZVQYPZZYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-acetamidopropane-1-sulfonate
• IUPAC Traditional name: isopropyl 3-acetamidopropane-1-sulfonate
• Synonyms: Isopropyl 3-Acetamidopropane-1-sulfonate; Isopropyl-N-acetyl Homotaurinate

Database IDs

• PubChem SID: 164227766
• PubChem CID: 71749588

CALCULATED PROPERTIES

• Acid pKa: 15.371933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57501847
• LogD (pH = 7.4): -0.5750181
• Log P: -0.5750181
• Molar Refractivity: 52.564 cm^3
• Polarizability: 21.644411 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I823950

An alkyl sulphonate impurity.